3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid

C9H16F3NO3 — CID 103256528

IUPAC3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid
SMILESCC(C)C(CO)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-5(2)7(4-14)13-3-6(8(15)16)9(10,11)12/h5-7,13-14H,3-4H2,1-2H3,(H,15,16)
InChIKeyZGWXIHYKINNDAY-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.86
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid

3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid (PubChem CID 103256528) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid
PubChem CID103256528
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid
SMILESCC(C)C(CO)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3NO3/c1-5(2)7(4-14)13-3-6(8(15)16)9(10,11)12/h5-7,13-14H,3-4H2,1-2H3,(H,15,16)
InChIKeyZGWXIHYKINNDAY-UHFFFAOYSA-N
XLogP0.86
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propanoic acid, 3-[(2-hydroxy-1,1-dimethylethyl)amino]-2-methyl-
CID 43538678
N-(3-hydroxypropyl)valine
CID 43468391
(2S)-2-(3-hydroxypropylamino)-3-methylbutanoic acid
CID 54046434
3-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylamino]butanoic acid
CID 54961874
3-Methyl-2-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
CID 61490461
3-Methyl-2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid
CID 63900683
2,2,3-Trimethyl-3-[(3,3,3-trifluoro-2-hydroxypropyl)amino]butanoic acid
CID 65265688
3-Methyl-2-[2-(trifluoromethoxy)ethylamino]butanoic acid
CID 65805671
2-Methyl-3-(2,2,2-trifluoroethylamino)butanoic acid
CID 79391943
2-Methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoic acid
CID 79396878
Methyl 2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylamino]butanoate
CID 79396879
2-Methyl-3-(3,3,3-trifluoropropylamino)butanoic acid
CID 79397957

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid (CID 103256528) is 3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid is CC(C)C(CO)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid?
The InChIKey is ZGWXIHYKINNDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-5(2)7(4-14)13-3-6(8(15)16)9(10,11)12/h5-7,13-14H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid?
3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid has a molecular weight of 243.22 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]propanoic acid is sourced from PubChem (CID 103256528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).